N-(2,5-difluoro-4-hydroxyphenyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 506834
• 分子式: C15H16F2N4O2
• 平均质量: 322.3099464
• 单一同位素质量: 322.12413221
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1cc(c(cc1F)O)F
• Canonical SMILES: O=C(Nc1cc(F)c(cc1F)O)CCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H16F2N4O2/c16-11-7-14(22)12(17)6-13(11)19-15(23)2-1-9-5-10-8-18-3-4-21(10)20-9/h5-7,18,22H,1-4,8H2,(H,19,23)
• InChIKey: UWVZYWNUJQXKHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-difluoro-4-hydroxyphenyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-(2,5-difluoro-4-hydroxyphenyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-(2,5-difluoro-4-hydroxyphenyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 7.283883
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.99000216
• LogD (pH = 7.4): 0.45440313
• Log P: 0.38735664
• 摩尔折射率: 92.2937 cm^3
• 极化性: 29.780396 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.07
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4